Related papers: A constant potential reactor framework for electro…
The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical simulations that reveal the…
We are interested in a reduced model for corrosion of iron, in which ferric cations and electrons evolve in a fixed oxide layer subject to a self-consistent electrostatic potential. Reactions at the boundaries are modeled thanks to…
We describe a framework for interactive molecular dynamics in a multiuser virtual reality environment, combining rigorous cloud-mounted physical atomistic simulation with commodity virtual reality hardware, which we have made accessible to…
The impossibility of experiencing the molecular world with our senses hampers teaching and understanding chemistry because very abstract concepts (such as atoms, chemical bonds, molecular structure, reactivity) are required for this…
Recent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting discrete ab initio data faithfully to continuous and…
Quantitative description of reaction mechanisms in aqueous phase electrochemistry requires experimental characterization of local water structure at the electrode/aqueous interface and its evolution with changing potential. Gaining such…
Atoms coupled to cavities provide an exciting playground for the study of fundamental interactions of atoms mediated through a common channel. Many of the applications of cavity-QED and cold-atom experiments more broadly, suffer from…
In the laser --- electron beam head-on interaction electron energy can decrease due to radiation reaction, i.e. emission of photons. For 10--100~fs laser pulses and for the laser field strength up to the pair photoproduction threshold, it…
We develop a diffuse-interface continuum model for membrane electroporation that couples a phase field for pore geometry to a quasi-static electrolyte potential and a spatially varying leaky-dielectric model for the transmembrane voltage.…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in chemical science. Reaction mechanism, which…
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) simulations, which provide the…
Quantum computing will change the way we tackle certain problems. It promises to dramatically speed-up many chemical, financial, and machine-learning applications. However, to capitalize on those promises, complex design flows composed of…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
Radiation reaction, the force experienced by an accelerated charge due to radiation emission, has long been the subject of extensive theoretical and experimental research. Experimental verification of a quantum, strong-field description of…
In this work, we introduce DeepFlame, an open-source C++ platform with the capabilities of utilising machine learning algorithms and pre-trained models to solve for reactive flows. We combine the individual strengths of the computational…
Here we focus on the challenge of verifying the correctness of molecular implementations of abstract chemical reaction networks, where operation in a well-mixed "soup" of molecules is stochastic, asynchronous, concurrent, and often involves…